idaes-pse

idaes-pse copied to clipboard

After my deep-dive into cubic equations-of-state, I've come up with various ideas about future improvements that could be made. None of these ideas are major priorities currently, but I want a public record in case somebody else requests they be prioritized in the future.

• [ ] Quadratic mixing plus pairwise interactions for covolume b. Effort: Medium-High---this affects the fugacity coefficient as well as everything downstream of that (like partial molar quantities). Reward: Low.
• [ ] Huron Vidal mixing rules to incorporate activity model of excess free energy. Effort: High. Reward: Medium-high
• [ ] Wong-Sandler mixing rules to incorporate activity model of excess free energy. Effort: High. Reward: High
• [ ] Péneloux-type volume translation to improve liquid phase densities. Effort: Low-Medium (see these papers). Reward: Low
• [ ] Library of alpha functions for user to select from. Effort: Low-Medium. Reward: High
• [ ] Temperature varying binary interaction parameter kij. Effort: Low (I've already made a start on this branch). Reward: Medium-High
• [ ] Tests validating cubic EoS at low pressures against ideal gas package. Effort: Low. Reward: Medium
• [ ] Group contribution method to calculate interaction parameters. Effort: Medium-high, Reward: Medium-high

@bbefort @agarciadiego Any suggestions? Please post here.